GENERAL INFO

Title: 000189836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 1 O 3 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1456.39243544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0085 -1.4486 -1.3658 10.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7993 -153.9602 -166.3511 6.3216 16.1904 -0.9778

JOB |

Energies

Energy Value Units
SCF Done: -1456.39244453 Eh
Zero-point correction 0.449759 Eh
Thermal correction to Energy 0.478022 Eh
Thermal correction to Enthalpy 0.478967 Eh
Thermal correction to Gibbs Free Energy 0.387121 Eh
Sum of electronic and zero-point Energies -1455.942685 Eh
Sum of electronic and thermal Energies -1455.914422 Eh
Sum of electronic and thermal Enthalpies -1455.913478 Eh
Sum of electronic and thermal Free Energies -1456.005324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0177 1.4257 1.3224 10.2047

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.4880 -153.8377 -166.2743 -5.8717 -15.9014 -1.1535

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